2-({[(3R,4R)-4-(hydroxymethyl)-1-(3-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 481212
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)OC)C)C
• InChI: InChI=1S/C18H28N2O4/c1-13-4-5-14(8-17(13)24-3)18(23)20-10-15(16(11-20)12-22)9-19(2)6-7-21/h4-5,8,15-16,21-22H,6-7,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: MACCCSVDOQFMAM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(3-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(3-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2084224
• LogD (pH = 7.4): -1.6137471
• Log P: -0.008867772
• 摩尔折射率: 94.5973 cm^3
• 极化性: 36.068207 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.99
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7